N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

C18H12ClN7O3S — CID 22528545

IUPACN'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN7O3S/c19-11-5-3-4-10(8-11)17(27)25-24-16-14(26(28)29)15(20-9-21-16)23-18-22-12-6-1-2-7-13(12)30-18/h1-9H,(H,25,27)(H2,20,21,22,23,24)
InChIKeyXTSLHHKPBSRXBS-UHFFFAOYSA-N
MW441.86 g/mol
LogP4.15
Rot. Bonds6

About N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 22528545) has the molecular formula C18H12ClN7O3S and a molecular weight of 441.86 g/mol. Its IUPAC name is N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID22528545
Molecular FormulaC18H12ClN7O3S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC NameN'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN7O3S/c19-11-5-3-4-10(8-11)17(27)25-24-16-14(26(28)29)15(20-9-21-16)23-18-22-12-6-1-2-7-13(12)30-18/h1-9H,(H,25,27)(H2,20,21,22,23,24)
InChIKeyXTSLHHKPBSRXBS-UHFFFAOYSA-N
XLogP4.15
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22528538
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22534334
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270
2-methyl-N'-[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534423
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22533936
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170

Frequently Asked Questions

What is the IUPAC name of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (CID 22528545) is N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is O=C(NNc1ncnc(Nc2nc3ccccc3s2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is XTSLHHKPBSRXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7O3S/c19-11-5-3-4-10(8-11)17(27)25-24-16-14(26(28)29)15(20-9-21-16)23-18-22-12-6-1-2-7-13(12)30-18/h1-9H,(H,25,27)(H2,20,21,22,23,24).
What are the key properties of N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 441.86 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 22528545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).